کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5464613 | 1398856 | 2017 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The simulation of interface structure, energy and electronic properties of TaN/ReB2 multilayers using first-principles
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The simulation of interface structure, energy and electronic properties of TaN/ReB2 multilayers using first-principles The simulation of interface structure, energy and electronic properties of TaN/ReB2 multilayers using first-principles](/preview/png/5464613.png)
چکیده انگلیسی
Interface structure of TaN/ReB2 multilayers was investigated using first-principles based on density functional theory (DFT). The hexagonal TaN and hexagonal ReB2 were chosen in this paper, and nine different interfaces of TaN(100)/ReB2(001) were chosen to calculate the interface energy, taking into account both N- and Ta-terminations. The interfacial electronic properties including charge density distribution, states of density (DOS) and Mulliken population were simulated to determine the nature of interface bonding. The results showed that B-N interface had the strongest bonding combined covalent bonding. The Re-N2 interface was the most stable interface. Meanwhile, Mulliken population and number of electrons of interface were calculated to predict the mechanical properties of monolithic TaN and ReB2 coatings and TaN/ReB2 multilayers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface and Coatings Technology - Volume 326, Part B, 15 October 2017, Pages 417-423
Journal: Surface and Coatings Technology - Volume 326, Part B, 15 October 2017, Pages 417-423
نویسندگان
Shangxiao Jin, Na Liu, Shuai Zhang, Dejun Li,